ethyl 4-[4-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 633213
• 分子式: C25H34N6O3
• 平均质量: 466.57586
• 单一同位素质量: 466.26923898
• SMILES: c12c([nH]nc2)CCN(C1)C1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C25H34N6O3/c1-2-34-25(33)30-15-13-29(14-16-30)24(32)19-3-5-21(6-4-19)28-10-7-22(8-11-28)31-12-9-23-20(18-31)17-26-27-23/h3-6,17,22H,2,7-16,18H2,1H3,(H,26,27)
• InChIKey: XDQNTSPXZVIEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-{4-[4-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-piperidinyl]benzoyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.031706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4939188
• LogD (pH = 7.4): 0.278556
• Log P: 1.2160465
• 摩尔折射率: 133.1005 cm^3
• 极化性: 49.50533 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.77
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3